Atomistic simulation of paratellurite α-TeO2 crystal. III. Anisotropy of ion transport under externally applied electric fields

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The features of ion transfer in α-TeO2 paratellurite crystals under conditions of an external constant electric field have been studied by the method of molecular dynamics. It is shown that the anisotropy of ion transport is more pronounced when the E field is applied along the c axis: at E = 350 kV/mm, diffusion increases by about 2 times for crystals with oxygen vacancies and 3 times for samples with additional interstitial oxygen atoms.

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Sobre autores

А. Ivanov-Schitz

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Autor responsável pela correspondência
Email: alexey.k.ivanov@gmail.com
Rússia, Moscow

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2. Fig. 1. Radial pair correlation functions for a defective TeO2 crystal with 15 oxygen vacancies (a) and 10 interstitial oxygen atoms (b) at 1200 K with and without an electric field: E = 350 kV/mm along the c axis for the Te–Te (1), Te–O (2), and O–O (3) pairs; E = 0 for the Te–Te (4), Te–O (5), and O–O (6) pairs.

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3. Fig. 2. Dependence of the oxygen diffusion coefficient at 1400 K on the magnitude of the electric field applied along the c axis in a crystal containing 15 oxygen vacancies (1) and 10 interstitial oxygen anions (2).

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4. Fig. 3. Temperature dependences of the oxygen diffusion coefficient in samples containing 15 oxygen vacancies (a–g) and 10 interstitial oxygen anions (d–h) without a field and with an electric field E = 350 kV/mm applied along different crystallographic directions: 1 – total diffusion coefficient, 2, 3, 4 – diffusion coefficients measured along axes a, b, c, respectively. Numbers near the straight lines are the activation energies of oxygen diffusion Ea.

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